N-{[4-(dimethylamino)oxan-4-yl]methyl}-1,7-dimethyl-1H-indole-2-carboxamide

• ChemBase编号: 749575
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: n1(c(cc2c1c(ccc2)C)C(=O)NCC1(N(C)C)CCOCC1)C
• Canonical SMILES: CN(C1(CCOCC1)CNC(=O)c1cc2c(n1C)c(C)ccc2)C
• InChI: InChI=1S/C19H27N3O2/c1-14-6-5-7-15-12-16(22(4)17(14)15)18(23)20-13-19(21(2)3)8-10-24-11-9-19/h5-7,12H,8-11,13H2,1-4H3,(H,20,23)
• InChIKey: HSBIYQAOQWVNRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(dimethylamino)oxan-4-yl]methyl}-1,7-dimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-{[4-(dimethylamino)oxan-4-yl]methyl}-1,7-dimethylindole-2-carboxamide
• 别名: N-{[4-(dimethylamino)tetrahydro-2H-pyran-4-yl]methyl}-1,7-dimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.079638
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5436037
• LogD (pH = 7.4): -0.0027226035
• Log P: 1.7070221
• 摩尔折射率: 97.3192 cm^3
• 极化性: 38.127228 Å^3
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.56
• LOG S: -2.94
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 4